CAS号:1449-05-4-18α-甘草次酸 - 18alpha-Glycyrrhetinic acid-科华智慧

1. 主信息

英文名:	18alpha-Glycyrrhetinic acid
中文名:	18α-甘草次酸
CAS编号:	1449-05-4
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	18alpha-GA 18alpha-glycyrrhetinic acid 18beta-GA 18beta-glycyrrhetinic acid

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥95%	640	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 80 84 0 1 0 0 0 0 0999 V2000 6.2323 -1.9196 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4968 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -3.0027 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9876 -1.6697 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.0785 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1241 -0.6856 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5947 -0.3584 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3964 1.2796 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9899 0.4742 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0846 2.1324 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.0820 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.8527 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 0.2526 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 0.2901 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3774 1.5929 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0394 2.6211 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.0252 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 2.7812 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.3967 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 1.2684 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 -1.2476 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4066 -0.8828 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.0022 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 1.3632 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -0.9145 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.0994 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.8290 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -0.6807 -0.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7662 0.6426 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 0.7913 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.0578 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 1.5370 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -0.7380 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 -1.8070 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.4581 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 0.4852 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 3.1337 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 2.1814 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.6454 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.9414 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.4228 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 3.4705 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.7452 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -2.3135 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -2.8506 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 3.7168 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 2.9026 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 0.6924 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.9844 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 2.3191 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -1.3244 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -1.3523 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -1.5304 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 0.0502 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -3.0403 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -1.5576 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.4884 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 1.4354 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.2546 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -1.7948 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -1.1703 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -1.9378 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 2.0556 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.7168 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 0.5610 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 0.8639 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 0.3155 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 0.6253 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 1.8713 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 0.9345 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.7221 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1307 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.7523 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.3417 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.4874 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -1.6538 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.7139 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.1040 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -1.6313 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -3.7491 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

4.2 InChl

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1

4.3 InChlKey

MPDGHEJMBKOTSU-PMTKVOBESA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.59571 -4.09923 0 0
M  V30 2 C 5.90674 -3.41026 0 0
M  V30 3 C 5.06292 -2.92308 0 0
M  V30 4 C 4.2191 -3.41026 0 0
M  V30 5 C 3.37528 -2.92308 0 0
M  V30 6 C 3.37528 -1.94872 0 0
M  V30 7 C 4.2191 -1.46154 0 0
M  V30 8 C 5.06292 -1.94872 0 0
M  V30 9 C 5.90674 -1.46154 0 0
M  V30 10 C 6.75056 -1.94872 0 0
M  V30 11 C 6.75056 -2.92308 0 0
M  V30 12 O 7.59438 -3.41026 0 0
M  V30 13 C 5.06292 -0.974359 0 0
M  V30 14 C 4.2191 -0.487179 0 0
M  V30 15 O 5.06292 1.73081e-15 0 0
M  V30 16 C 3.37528 8.65405e-16 0 0
M  V30 17 C 2.53146 -0.487179 0 0
M  V30 18 C 2.53146 -1.46154 0 0
M  V30 19 C 1.68764 -1.94872 0 0
M  V30 20 C 0.84382 -1.46154 0 0
M  V30 21 C 0.84382 -0.487179 0 0
M  V30 22 C 1.68764 5.40878e-16 0 0
M  V30 23 C 1.68764 0.974359 0 0
M  V30 24 C 0.84382 1.46154 0 0
M  V30 25 C 4.8679e-16 0.974359 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 C 1.331 2.30536 0 0
M  V30 28 C 0.35664 2.30536 0 0
M  V30 29 O 0.84382 3.14918 0 0
M  V30 30 O -0.617719 2.30536 0 0
M  V30 31 C 7.03141e-16 -0.974359 0 0
M  V30 32 C 2.53146 -3.41026 0 0
M  V30 33 C 2.53146 -2.4359 0 0
M  V30 34 C 5.00655 -3.78313 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 18
M  V30 10 1 6 7
M  V30 11 1 6 33
M  V30 12 1 7 8
M  V30 13 1 7 14
M  V30 14 1 8 9
M  V30 15 1 8 13
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 17 22
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 18 32
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 26
M  V30 29 1 21 22
M  V30 30 1 21 31
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 1 24 28
M  V30 36 1 25 26
M  V30 37 2 28 29
M  V30 38 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
甘草	Root of Ural Licorice	Radix Glycyrrhizae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型